Adjoint Sensitivity Method for Kohn-Sham Equations

Evgeny M. Kadilenko; Roland Grinis

doi:10.26434/chemrxiv-2023-jp112

Theoretical and Computational Chemistry

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Adjoint Sensitivity Method for Kohn-Sham Equations

15 March 2023, Version 1

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Abstract

We study the discrete adjoint to Roothan equations and develop a fast approach to calculate the total derivative of KS-DFT electronic energy with respect to parameters of exchange-correlation functional, proving it both theoretically and computationally correct.

Keywords

DFT

Differentiable Programming

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Title

Prototype of RKS-LDA adjoint sensitivity method

Description

Jupyter notebook containing adjoint sensitivity method prototype for RKS-LDA calculations.

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